MMsINC Database Search


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MMsINC code: MMs02860105

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O=C(C)c1ccc(cc1)CC(C(=O)[O-])C

InChI:

InChI=1/C12H14O3/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13/h3-6,8H,7H2,1-2H3,(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4522 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.07216	SlogP: 0.81767	Reactive groups: 0

Topological Properties
Globularity: 0.0823184	Sterimol/B1: 2.30751	Sterimol/B2: 3.1341	Sterimol/B3: 4.39876
Sterimol/B4: 4.73851	Sterimol/L: 13.861

Surface and Volume Properties
Accessible surface: 415.575	Positive charged surface: 224.928	Negative charged surface: 190.647	Volume: 204.625
Hydrophobic surface: 274.672	Hydrophilic surface: 140.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02860104
PUBCHEM-ZINC02033658